logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06535772

 MMsINC code: MMs03786785
Type: Ionized
Formula: C14H16NO2+
SMILES:   Oc1ccc(cc1)C([NH3+])Cc1ccc(O)cc1
InChI:   InChI=1/C14H15NO2/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14,16-17H,9,15H2/p+1/t14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=38.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.287 g/mol  logS: -2.13088  SlogP: 1.71897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059763  Sterimol/B1: 2.55309  Sterimol/B2: 2.63628  Sterimol/B3: 4.40241
  Sterimol/B4: 4.86974  Sterimol/L: 15.5803 
 
 Surface and Volume Properties
  Accessible surface: 464.917  Positive charged surface: 291.695  Negative charged surface: 173.222  Volume: 235.875
  Hydrophobic surface: 316.834  Hydrophilic surface: 148.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03786784
PUBCHEM-ZINC06535772